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Identification
NamePyruvoyl Group
Accession NumberDB03587  (EXPT02707)
TypeSmall Molecule
GroupsExperimental
DescriptionAn organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals. [PubChem]
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 72.0627
Monoisotopic: 72.021129372
Chemical FormulaC3H4O2
InChI KeyInChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
IUPAC Name
2-oxopropanal
SMILES
CC(=O)C=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentAlpha ketoaldehydes
Alternative Parents
Substituents
  • Alpha-ketoaldehyde
  • Ketone
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency)DiseaseSMP00334
Pyruvate Dehydrogenase Complex DeficiencyDiseaseSMP00212
Non Ketotic HyperglycinemiaDiseaseSMP00223
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00484
Leigh SyndromeDiseaseSMP00196
Hyperglycinemia, non-ketoticDiseaseSMP00485
Pyruvaldehyde DegradationMetabolicSMP00459
Primary hyperoxaluria II, PH2DiseaseSMP00558
3-Phosphoglycerate dehydrogenase deficiencyDiseaseSMP00721
Glycine and Serine MetabolismMetabolicSMP00004
Pyruvate MetabolismMetabolicSMP00060
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)DiseaseSMP00179
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00242
SarcosinemiaDiseaseSMP00244
Spermidine and Spermine BiosynthesisMetabolicSMP00445
Pyruvate kinase deficiencyDiseaseSMP00559
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.994
Blood Brain Barrier+0.9794
Caco-2 permeable+0.5598
P-glycoprotein substrateNon-substrate0.8244
P-glycoprotein inhibitor INon-inhibitor0.8567
P-glycoprotein inhibitor IINon-inhibitor0.8911
Renal organic cation transporterNon-inhibitor0.9244
CYP450 2C9 substrateNon-substrate0.8232
CYP450 2D6 substrateNon-substrate0.919
CYP450 3A4 substrateNon-substrate0.7631
CYP450 1A2 substrateNon-inhibitor0.8997
CYP450 2C9 inhibitorNon-inhibitor0.9385
CYP450 2D6 inhibitorNon-inhibitor0.9613
CYP450 2C19 inhibitorNon-inhibitor0.9413
CYP450 3A4 inhibitorNon-inhibitor0.9845
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9522
Ames testAMES toxic0.8289
CarcinogenicityCarcinogens 0.588
BiodegradationReady biodegradable0.9186
Rat acute toxicity2.0227 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9636
hERG inhibition (predictor II)Non-inhibitor0.9721
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility180.0 mg/mLALOGPS
logP-0.38ALOGPS
logP0.2ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)16.38ChemAxon
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.05 m3·mol-1ChemAxon
Polarizability6.42 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00dj-9000000000-964129275940a60a617dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-006y-9000000000-0ae1e5fd2d50b28f967cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00dj-9000000000-964129275940a60a617dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-110d6fcd891f2c54a2cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-bec3651f9ea6825cf4f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-8db5b1ba128748e220c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-f968a2358e6fd85ae268View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-0797bdeaa575b54943c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-9000000000-89ef1c082b2ef672eb67View in MoNA
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor binding
Specific Function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular Weight:
16359.535 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23